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PUBCHEM-ZINC00563000

 MMsINC code: MMs02704195
Type: Neutral
Formula: C18H14N4OS
SMILES:   S(CC(=O)Nc1n(ncc1C#N)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H14N4OS/c19-11-14-12-20-22(15-7-3-1-4-8-15)18(14)21-17(23)13-24-16-9-5-2-6-10-16/h1-10,12H,13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.21881  SlogP: 3.47478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325234  Sterimol/B1: 2.5217  Sterimol/B2: 2.94013  Sterimol/B3: 3.20829
  Sterimol/B4: 9.41068  Sterimol/L: 16.4507 
 
 Surface and Volume Properties
  Accessible surface: 591.886  Positive charged surface: 310.532  Negative charged surface: 281.354  Volume: 312
  Hydrophobic surface: 461.788  Hydrophilic surface: 130.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.